Task 38643879
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_5 |
| Workunit | 31589752 |
| Created | 7 May 2026, 21:59:26 UTC |
| Sent | 7 May 2026, 21:59:34 UTC |
| Report deadline | 12 May 2026, 21:59:34 UTC |
| Received | 7 May 2026, 22:27:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 562192 |
| Run time | 12 min 54 sec |
| CPU time | 10 min 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,189.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.54 MB |
| Peak swap size | 5.33 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:14:10 (14560): wrapper (7.9.26016): starting
18:14:10 (14560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
18:14:14 (14560): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:14:14 (14560): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "C:\ProgramData\BOINC\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
18:25:32 (14560): C:/Windows/system32/cmd.exe exited; CPU time 612.171875
18:25:32 (14560): app exit status: 0x16
18:25:32 (14560): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 11990563 bytes.
Dumping objects ->
{3835269} normal block at 0x000001B6D09C00A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x000001B6CECF4E50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x000001B6CECF5010, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x000001B6CECF4DE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x000001B6CECF5160, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x000001B6D0A3B3A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835181} normal block at 0x000001B6CECED6B0, 8 bytes long.
Data: < Éζ > 00 00 C9 CE B6 01 00 00
{3833965} normal block at 0x000001B6CECED2A0, 8 bytes long.
Data: <pÙÍζ > 70 D9 CD CE B6 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B6CECE0C20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B6CECE2750, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B6CECF6200, 16 bytes long.
Data: < kÏζ > 88 6B CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B6CECF61B0, 16 bytes long.
Data: <`kÏζ > 60 6B CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B6CECF1250, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B6CECF62F0, 16 bytes long.
Data: <8kÏζ > 38 6B CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B6CECF5CB0, 16 bytes long.
Data: < kÏζ > 10 6B CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B6CECF6160, 16 bytes long.
Data: <èjÏζ > E8 6A CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B6CECF6110, 16 bytes long.
Data: <ÀjÏζ > C0 6A CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B6CECF5320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B6CECF5C10, 16 bytes long.
Data: <È+Îζ > C8 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B6CECF0FB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B6CECF5940, 16 bytes long.
Data: < +Îζ > A0 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B6CECF6340, 16 bytes long.
Data: <x+Îζ > 78 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B6CECF5A80, 16 bytes long.
Data: <P+Îζ > 50 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B6CECF6250, 16 bytes long.
Data: <(+Îζ > 28 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B6CECF60C0, 16 bytes long.
Data: < +Îζ > 00 2B CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B6CECF5B20, 16 bytes long.
Data: <Ø*Îζ > D8 2A CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B6CECF11F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B6CECF6070, 16 bytes long.
Data: <°*Îζ > B0 2A CE CE B6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B6CECE2AB0, 320 bytes long.
Data: <p`Ïζ ð Ïζ > 70 60 CF CE B6 01 00 00 F0 11 CF CE B6 01 00 00
{278} normal block at 0x000001B6CECF5B70, 16 bytes long.
Data: < jÏζ > A0 6A CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B6CECF5AD0, 16 bytes long.
Data: <xjÏζ > 78 6A CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B6CECF14F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B6CECF59E0, 16 bytes long.
Data: <PjÏζ > 50 6A CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B6CECF1490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B6CECF5FD0, 16 bytes long.
Data: < iÏζ > 98 69 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B6CECF67F0, 16 bytes long.
Data: <piÏζ > 70 69 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B6CECF5E90, 16 bytes long.
Data: <HiÏζ > 48 69 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B6CECF5F80, 16 bytes long.
Data: < iÏζ > 20 69 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B6CECF5F30, 16 bytes long.
Data: <øhÏζ > F8 68 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B6CECF5DF0, 16 bytes long.
Data: <ÐhÏζ > D0 68 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B6CECF5E40, 16 bytes long.
Data: <ÀNÏζ > C0 4E CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B6CECF4EC0, 40 bytes long.
Data: <@^Ïζ  ³£Ð¶ > 40 5E CF CE B6 01 00 00 A0 B3 A3 D0 B6 01 00 00
{264} normal block at 0x000001B6CECF66B0, 16 bytes long.
Data: <°hÏζ > B0 68 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B6CECF5C60, 16 bytes long.
Data: < hÏζ > 88 68 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B6CECF1430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B6CECF5A30, 16 bytes long.
Data: <`hÏζ > 60 68 CF CE B6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B6CECF6860, 992 bytes long.
Data: <0ZÏζ 0 Ïζ > 30 5A CF CE B6 01 00 00 30 14 CF CE B6 01 00 00
{96} normal block at 0x000001B6CECF10D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B6CECEDCF0, 16 bytes long.
Data: <ÐÔÍζ > D0 D4 CD CE B6 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B6CECDD4D0, 40 bytes long.
Data: <ðÜÎζ Ð Ïζ > F0 DC CE CE B6 01 00 00 D0 10 CF CE B6 01 00 00
{73} normal block at 0x000001B6CECED200, 16 bytes long.
Data: < ê´4ö > 80 EA B4 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B6CECED430, 16 bytes long.
Data: <@é´4ö > 40 E9 B4 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B6CECED7A0, 16 bytes long.
Data: <øW±4ö > F8 57 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B6CECEDA20, 16 bytes long.
Data: <ØW±4ö > D8 57 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B6CECEDC50, 16 bytes long.
Data: <P ±4ö > 50 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B6CECED9D0, 16 bytes long.
Data: <0 ±4ö > 30 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B6CECED980, 16 bytes long.
Data: <à ±4ö > E0 02 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B6CECEDCA0, 16 bytes long.
Data: < ±4ö > 10 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B6CECED110, 16 bytes long.
Data: <p ±4ö > 70 04 B1 34 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B6CECEE010, 16 bytes long.
Data: < À¯4ö > 18 C0 AF 34 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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